2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 214214
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1OCCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C24H27NO5/c1-13-17-10-19-16-7-3-4-8-20(16)29-23(19)14(2)22(17)30-24(27)18(13)11-21(26)25-12-15-6-5-9-28-15/h10,15H,3-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: STIPBRFNWVZRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270124
• PubChem CID: 4869659

理论计算性质

• Acid pKa: 14.649677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3268466
• LogD (pH = 7.4): 3.3268468
• Log P: 3.3268468
• 摩尔折射率: 112.8237 cm^3
• 极化性: 44.225273 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds